Letters in Drug Design & Discovery - Volume 11, Issue 1, 2014

A new series of resveratrol acrylamides amine derivatives was designed, synthesized, and evaluated for their anti-proliferative activity against three cancer cell lines including human chronic myelocytic leukemia cell K562, human hepatoma HuH-7 and human lung carcinoma A549. Most of the compounds showed superior activity against three cell lines when compared to parent resveratrol. C13 had the best anti-tumor activ Read More

Leucovorin is one of the several chemically active reduced derivatives of folic acid. It is used as an antidote to folic acid antagonist. Lecovorin calcium inj U.S.P. contains calcium folinate which belongs to a group of vitamins, used as an antidote to the harmful effects of Methotrexate (MTX) therapy. In this investigation, the modulatory effects exerted by the Leucovorin against MTX induced genotoxicity in mice by using Chro Read More

The in silico COMPARE analysis was performed on 8-[3-(piperidino)propyl]-4,10-dimethyl-9-phenyl-6- (methylsulfanyl)-3,4-dihydropyrimido[1,2-c]pyrrolo[3,2-e]pyrimidin-2(8H)-one, a compound with promising antiproliferative activity, previously synthetized and screened against a panel of 60 human tumor cell lines. The results evidenced that this compound matches the biological properties of Chromomycin A3 and Actino Read More

In view of the various and promising biological activities of gallic acid, we designed and prepared a series of poly-phenolic compounds carrying multi-gallic acids residues. These dimer and tetramer of gallic acids were facilely synthesized by convergent approach. Subsequently, antioxidant activity evaluation was carried out using DPPH assay, and the resulting polyphenol exerted enhanced activity to gallic acid monomer. An Read More

Virtual Screening (VS) methods can considerably aid clinical research, predicting how ligands interact with drug targets. However, the accuracy of most VS methods is constrained by limitations in the scoring function that describes biomolecular interactions, and even nowadays these uncertainties are not completely understood. In order to improve accuracy of scoring functions used in most VS methods we propose a Read More

Cancer is a disease involving unregulated cell growth and grows uncontrollably forming malignant tumors, and invades nearby parts of the body. There are over 200 different known cancers that afflict humans. The chances of surviving this disease vary by the type and location. In 2007, cancer caused about 13% of all human deaths worldwide (7.9 million). In addition, various dietary phytochemicals having anticancer acti Read More

MDM2 is the key negative regulator of p53 and an important validated target for anticancer drug discovery. Using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) approaches, we performed LibDock based 3D-QSAR study on 42 isoindolinone derived MDM2 inhibitors for the first time. We found in CoMFA model including steric and electrostatic fields for the training Read More

A quantitative structure–activity relationship (QSAR) of a series of acrylpimaric acid derivatives with antitumor activity on human lung cancer cells (NCI-H460) was performed by using CODESSA 2.7.15 software. Via a best multilinear regression analysis, the promising antitumor activity exhibited strong correlation with electrostatic and quantum-chemical descriptors of the compounds. According to the established QSAR equation, Read More

The antifungal activity of a library of 32 cyclitols and derivatives, including 6 previously unreported cyclitol amino acid conjugates, was studied against the clinically important yeasts Candida albicans, Candida tropicalis and Cryptococcus neoformans along with Saccharomyces cerevisiae. Bioautography followed by standardized microbroth dilution methods were used and allowed to identify an azidoinositol glycoside (11) a Read More

The synthesis of twelve new pyrimidine hydrazone derivatives and subsequent evaluation of their antimicrobial activities were the aims of this present work. The intermediate product 2-[(pyrimidin-2-yl)thio]acetohydrazide was refluxed with different aromatic aldehydes/ketones in ethanol to yield N’-(arylidene)-2-[(pyrimidine-5-yl)thio]- acetohydrazide derivatives (3a-l). The structures of the compounds were elucidated by NM Read More

Cyclooxygenase enzyme is a validated therapeutic target for designing drug molecules with anti-inflammatory activity. Herein, a series of various schiff base of 1,3,4-oxadiazole analogues were designed. Considering reasonable structural similarity of the target compounds with the commonly used anti-inflammatory drug indomethacin, it was decided to dock the target compounds into the active site of the molecular target of i Read More

We have evaluated as sodium channel blockers a series of imidazobenzoxazines, imidazobenzoxazin-5-ones and imidazobenzoxazin-5-thiones. We tested these new compounds on NaV1.6 and NaV1.2 sodium channel isoforms, that are expressed in central nervous system and seems to be very important in controlling neuronal firing. Moreover, mutations in SCN2A, the gene encoding NaV1.2, have been identified in patients with Read More

A series of salicylic acid-oriented thiourea derivatives was conveniently synthesized via multi-steps mainly including alkylation, chlorination, nucleophilic substitution and addition reaction. The structure of all these newly synthesized derivatives was confirmed and characterized by IR, 1H NMR and MS. The preliminary bioassay indicated that these new compounds have some herbicidal activity or plant growth regulating act Read More

7-Aryl substituted furo[3,2-h]quinoliniums have been synthesised in two steps from 5-chloro-8-hydroxy-7- iodo-quinoline through a tandem Sonogashira alkynylation-cyclization pathway using aryl acetylenes followed by quaternisation reaction with alkyl halides under microwave irradiation. The compounds have been characterized spectroscopically and assessed for their sperm-immobilizing efficacy in vitro by mo Read More

The arylation of 4-iodo-, 2-iodo- and 3-iodophenols with 2-fluorobenzaldehyde may be carried out in the presence of K2CO3 in DMF as the solvent under microwave conditions. The arylation of 4-iodophenole was promoted by the use of triethylbenzylammonium chloride (TEBAC) as the phase transfer catalyst. In the other model reactions, the use of TEBAC was harmful. By-products formed by isomerization and disproportionati Read More